cif出现B类和C类错误如何解释
审稿人提出了B类和C类错误,该怎么合理解释,求大神帮忙!谢谢
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 198 A**3
Alert level C
ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied.
From the CIF: _exptl_absorpt_correction_T_min 0.826 From the CIF: _exptl_absorpt_correction_T_max 0.886
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 -- O3 .. 7.3 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C39 PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of Cl1 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0093 Ang
以下是合成路线图:
QQ图片20190212132502.png 返回小木虫查看更多
这需要你重新填写cif:
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
这条警告是按照你填写的加氢方式为混合加氢,而没有列出氢原子的相关偏差。
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 198 A**3
这条警告可能你的结构存在孔道,所以存在很多无序的残峰,使用platon可消除
ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied.
From the CIF: _exptl_absorpt_correction_T_min 0.826 From the CIF: _exptl_absorpt_correction_T_max 0.886
这条警告说明你没有填写吸收校正类型
其余部分自行精修,
楼上讲得很对。楼主可以将CIF文件到ccdc检查,出现的错误网站上有相应解决办法的提示。祝好运!
感谢大神回复!不知您是否能帮忙精修?可以给辛苦费,再次感谢您的回复!
精修是可以的,不收费
谢谢您!已经解决了。